MMsINC Database Search


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MMsINC code: MMs01853647

Type: Neutral
Formula: C₁₉H₂₁N₃O₂S

SMILES:

S(=O)(=O)(N1CC(CCC1)C)c1cc(ccc1)-c1nc2n(c1)C=CC=C2

InChI:

InChI=1/C19H21N3O2S/c1-15-6-5-11-22(13-15)25(23,24)17-8-4-7-16(12-17)18-14-21-10-3-2-9-19(21)20-18/h2-4,7-10,12,14-15H,5-6,11,13H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2443 kcal/mol

Physical Properties
Molecular Weight: 355.462 g/mol	logS: -3.88038	SlogP: 3.4682	Reactive groups: 0

Topological Properties
Globularity: 0.0963526	Sterimol/B1: 2.55789	Sterimol/B2: 4.85467	Sterimol/B3: 5.35757
Sterimol/B4: 6.60836	Sterimol/L: 16.9845

Surface and Volume Properties
Accessible surface: 592.401	Positive charged surface: 351.159	Negative charged surface: 241.242	Volume: 336.25
Hydrophobic surface: 487.261	Hydrophilic surface: 105.14

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.